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ENAMINE-ZINC07002971

 MMsINC code: MMs01718468
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(C(=O)Nc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C18H21N3O4S/c1-12(18(23)21-16-5-3-4-15(10-16)13(2)22)20-11-14-6-8-17(9-7-14)26(19,24)25/h3-10,12,20H,11H2,1-2H3,(H,21,23)(H2,19,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.9879  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507564  Sterimol/B1: 2.1571  Sterimol/B2: 2.27003  Sterimol/B3: 5.17702
  Sterimol/B4: 8.17334  Sterimol/L: 19.1751 
 
 Surface and Volume Properties
  Accessible surface: 654.828  Positive charged surface: 361.654  Negative charged surface: 293.175  Volume: 339.75
  Hydrophobic surface: 407.603  Hydrophilic surface: 247.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01718469
ENAMINE-ZINC07002971